Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -44.002355 |
Energy at 298.15K | -44.013925 |
HF Energy | -43.209143 |
Nuclear repulsion energy | 135.393426 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3161 | 3012 | 77.67 | |||
2 | A | 3148 | 2999 | 14.61 | |||
3 | A | 3141 | 2993 | 3.50 | |||
4 | A | 3130 | 2982 | 16.48 | |||
5 | A | 3094 | 2948 | 43.52 | |||
6 | A | 3083 | 2938 | 35.52 | |||
7 | A | 3081 | 2936 | 45.01 | |||
8 | A | 3075 | 2929 | 9.30 | |||
9 | A | 3073 | 2928 | 10.31 | |||
10 | A | 2700 | 2572 | 8.61 | |||
11 | A | 1556 | 1483 | 1.16 | |||
12 | A | 1533 | 1460 | 6.09 | |||
13 | A | 1530 | 1458 | 4.07 | |||
14 | A | 1518 | 1446 | 1.17 | |||
15 | A | 1384 | 1319 | 6.70 | |||
16 | A | 1373 | 1308 | 0.64 | |||
17 | A | 1354 | 1290 | 0.65 | |||
18 | A | 1352 | 1288 | 1.06 | |||
19 | A | 1301 | 1240 | 11.28 | |||
20 | A | 1292 | 1231 | 4.47 | |||
21 | A | 1268 | 1208 | 2.06 | |||
22 | A | 1251 | 1192 | 4.79 | |||
23 | A | 1212 | 1155 | 0.84 | |||
24 | A | 1190 | 1134 | 4.51 | |||
25 | A | 1141 | 1087 | 0.67 | |||
26 | A | 1078 | 1027 | 0.88 | |||
27 | A | 1000 | 953 | 0.53 | |||
28 | A | 988 | 941 | 0.02 | |||
29 | A | 972 | 927 | 3.55 | |||
30 | A | 957 | 912 | 0.06 | |||
31 | A | 908 | 865 | 2.33 | |||
32 | A | 883 | 841 | 6.13 | |||
33 | A | 835 | 795 | 5.22 | |||
34 | A | 823 | 784 | 0.34 | |||
35 | A | 750 | 715 | 0.87 | |||
36 | A | 617 | 588 | 0.42 | |||
37 | A | 468 | 446 | 0.41 | |||
38 | A | 374 | 356 | 1.12 | |||
39 | A | 253 | 241 | 4.85 | |||
40 | A | 194 | 185 | 19.84 | |||
41 | A | 166 | 158 | 0.63 | |||
42 | A | 42 | 40 | 0.07 |
A | B | C |
---|---|---|
0.20893 | 0.06075 | 0.05033 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -2.188 | 1.282 | -0.718 |
H2 | -1.855 | 1.211 | 1.014 |
C3 | -1.535 | 0.830 | 0.037 |
H4 | -2.221 | -1.101 | -0.810 |
H5 | -2.046 | -1.111 | 0.945 |
C6 | -1.603 | -0.733 | 0.016 |
H7 | 0.107 | -1.399 | -1.181 |
H8 | 0.064 | -2.145 | 0.429 |
C9 | -0.135 | -1.221 | -0.125 |
H10 | 0.252 | 2.132 | 0.246 |
H11 | 0.170 | 1.233 | -1.284 |
C12 | -0.046 | 1.179 | -0.209 |
H13 | 0.659 | 0.006 | 1.477 |
C14 | 0.698 | -0.029 | 0.379 |
H15 | 2.863 | 0.992 | 0.342 |
S16 | 2.447 | -0.200 | -0.142 |
H1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | S16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7648 | 1.0955 | 2.3848 | 2.9170 | 2.2225 | 3.5589 | 4.2576 | 3.2905 | 2.7576 | 2.4251 | 2.2034 | 3.8141 | 3.3538 | 5.1694 | 4.8994 | H2 | 1.7648 | 1.0966 | 2.9678 | 2.3312 | 2.1997 | 3.9343 | 3.9099 | 3.1888 | 2.4242 | 3.0625 | 2.1834 | 2.8257 | 2.9078 | 4.7707 | 4.6721 | C3 | 1.0955 | 1.0966 | 2.2173 | 2.2029 | 1.5644 | 3.0241 | 3.3997 | 2.4879 | 2.2208 | 2.1936 | 1.5486 | 2.7503 | 2.4163 | 4.4117 | 4.1162 | H4 | 2.3848 | 2.9678 | 2.2173 | 1.7633 | 1.0954 | 2.3761 | 2.8013 | 2.1990 | 4.2052 | 3.3745 | 3.2080 | 3.8410 | 3.3295 | 5.6179 | 4.8005 | H5 | 2.9170 | 2.3312 | 2.2029 | 1.7633 | 1.0960 | 3.0395 | 2.4061 | 2.1930 | 4.0359 | 3.9205 | 3.2524 | 2.9753 | 3.0036 | 5.3750 | 4.7113 | C6 | 2.2225 | 2.1997 | 1.5644 | 1.0954 | 1.0960 | 2.1913 | 2.2235 | 1.5535 | 3.4209 | 2.9492 | 2.4763 | 2.7927 | 2.4338 | 4.7992 | 4.0877 | H7 | 3.5589 | 3.9343 | 3.0241 | 2.3761 | 3.0395 | 2.1913 | 1.7750 | 1.0982 | 3.8109 | 2.6343 | 2.7597 | 3.0572 | 2.1593 | 3.9543 | 2.8268 | H8 | 4.2576 | 3.9099 | 3.3997 | 2.8013 | 2.4061 | 2.2235 | 1.7750 | 1.0955 | 4.2846 | 3.7883 | 3.3866 | 2.4659 | 2.2094 | 4.2048 | 3.1275 | C9 | 3.2905 | 3.1888 | 2.4879 | 2.1990 | 2.1930 | 1.5535 | 1.0982 | 1.0955 | 3.3951 | 2.7304 | 2.4033 | 2.1686 | 1.5392 | 3.7556 | 2.7760 | H10 | 2.7576 | 2.4242 | 2.2208 | 4.2052 | 4.0359 | 3.4209 | 3.8109 | 4.2846 | 3.3951 | 1.7763 | 1.0969 | 2.4895 | 2.2100 | 2.8508 | 3.2255 | H11 | 2.4251 | 3.0625 | 2.1936 | 3.3745 | 3.9205 | 2.9492 | 2.6343 | 3.7883 | 2.7304 | 1.7763 | 1.0975 | 3.0601 | 2.1533 | 3.1558 | 2.9225 | C12 | 2.2034 | 2.1834 | 1.5486 | 3.2080 | 3.2524 | 2.4763 | 2.7597 | 3.3866 | 2.4033 | 1.0969 | 1.0975 | 2.1716 | 1.5362 | 2.9675 | 2.8500 | H13 | 3.8141 | 2.8257 | 2.7503 | 3.8410 | 2.9753 | 2.7927 | 3.0572 | 2.4659 | 2.1686 | 2.4895 | 3.0601 | 2.1716 | 1.0986 | 2.6676 | 2.4204 | C14 | 3.3538 | 2.9078 | 2.4163 | 3.3295 | 3.0036 | 2.4338 | 2.1593 | 2.2094 | 1.5392 | 2.2100 | 2.1533 | 1.5362 | 1.0986 | 2.3942 | 1.8328 | H15 | 5.1694 | 4.7707 | 4.4117 | 5.6179 | 5.3750 | 4.7992 | 3.9543 | 4.2048 | 3.7556 | 2.8508 | 3.1558 | 2.9675 | 2.6676 | 2.3942 | 1.3528 | S16 | 4.8994 | 4.6721 | 4.1162 | 4.8005 | 4.7113 | 4.0877 | 2.8268 | 3.1275 | 2.7760 | 3.2255 | 2.9225 | 2.8500 | 2.4204 | 1.8328 | 1.3528 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 107.232 | H1 | C3 | C6 | 112.144 | |
H1 | C3 | C12 | 111.737 | H2 | C3 | C6 | 110.270 | |
H2 | C3 | C12 | 110.088 | C3 | C6 | H4 | 111.735 | |
C3 | C6 | H5 | 110.557 | C3 | C6 | C9 | 105.866 | |
C3 | C12 | H10 | 113.065 | C3 | C12 | H11 | 110.842 | |
C3 | C12 | C14 | 103.130 | H4 | C6 | H5 | 107.155 | |
H4 | C6 | C9 | 111.043 | H5 | C6 | C9 | 110.536 | |
C6 | C3 | C12 | 105.402 | C6 | C9 | H7 | 110.271 | |
C6 | C9 | H8 | 113.006 | C6 | C9 | C14 | 103.799 | |
H7 | C9 | H8 | 108.019 | H7 | C9 | C14 | 108.765 | |
H8 | C9 | C14 | 112.894 | C9 | C14 | C12 | 102.786 | |
C9 | C14 | H13 | 109.462 | C9 | C14 | S16 | 110.517 | |
H10 | C12 | H11 | 108.085 | H10 | C12 | C14 | 113.081 | |
H11 | C12 | C14 | 108.541 | C12 | C14 | H13 | 109.901 | |
C12 | C14 | S16 | 115.265 | H13 | C14 | S16 | 108.717 | |
C14 | S16 | H15 | 96.289 |